ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate

C13H18N2O3 — CID 60730072

IUPACethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
SMILESCCOC(=O)CCC(=O)NCCc1cccnc1
InChIInChI=1S/C13H18N2O3/c1-2-18-13(17)6-5-12(16)15-9-7-11-4-3-8-14-10-11/h3-4,8,10H,2,5-7,9H2,1H3,(H,15,16)
InChIKeyWCFCVWGBSQRYCQ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.08
Rot. Bonds7

About ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate

ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate (PubChem CID 60730072) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
PubChem CID60730072
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
SMILESCCOC(=O)CCC(=O)NCCc1cccnc1
InChIInChI=1S/C13H18N2O3/c1-2-18-13(17)6-5-12(16)15-9-7-11-4-3-8-14-10-11/h3-4,8,10H,2,5-7,9H2,1H3,(H,15,16)
InChIKeyWCFCVWGBSQRYCQ-UHFFFAOYSA-N
XLogP1.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 115174685
ethyl 3-pyridin-3-ylpropanoate;hydrazine;3-pyridin-3-ylpropanehydrazide
CID 159498879
ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 19711405
N-(2-phenylethyl)-4-pyridin-3-ylbutanamide
CID 110410890
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
7-amino-N-(2-pyridin-3-ylethyl)heptanamide;dihydrochloride
CID 119842426
2-[(2-methylpropan-2-yl)oxy]-N-(2-pyridin-3-ylethyl)acetamide
CID 112605093
ethyl 3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 10645577
3-butylpyridine;ethyl dodecanoate;hydrobromide
CID 175058643
N-ethoxy-3-pyridin-3-ylpropanamide
CID 60717875
1-propyl-3-(2-pyridin-3-ylethyl)urea
CID 115578203
3-(2-methoxyphenoxy)-N-(2-pyridin-3-ylethyl)propanamide
CID 86921991

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate?
The IUPAC name of ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate (CID 60730072) is ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate is CCOC(=O)CCC(=O)NCCc1cccnc1.
What is the InChIKey of ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate?
The InChIKey is WCFCVWGBSQRYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-18-13(17)6-5-12(16)15-9-7-11-4-3-8-14-10-11/h3-4,8,10H,2,5-7,9H2,1H3,(H,15,16).
What are the key properties of ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate?
ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate has a molecular weight of 250.30 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate is sourced from PubChem (CID 60730072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).